1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C25H26N4O4S — CID 59238748

IUPAC1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C25H26N4O4S/c1-28-16-20(15-27-28)23-17-29(34(30,31)21-5-3-2-4-6-21)24-22(23)13-19(14-26-24)18-7-9-25(10-8-18)32-11-12-33-25/h2-6,13-18H,7-12H2,1H3
InChIKeyPSJJXIDGFWHLSH-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.07
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238748) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238748
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C25H26N4O4S/c1-28-16-20(15-27-28)23-17-29(34(30,31)21-5-3-2-4-6-21)24-22(23)13-19(14-26-24)18-7-9-25(10-8-18)32-11-12-33-25/h2-6,13-18H,7-12H2,1H3
InChIKeyPSJJXIDGFWHLSH-UHFFFAOYSA-N
XLogP4.07
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238748) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is PSJJXIDGFWHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-28-16-20(15-27-28)23-17-29(34(30,31)21-5-3-2-4-6-21)24-22(23)13-19(14-26-24)18-7-9-25(10-8-18)32-11-12-33-25/h2-6,13-18H,7-12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 478.57 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).